8-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2,6-dimethyloctan-2-ol

• ChemBase编号: 630973
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: n1(c(nnc1CO)CC1CCN(CCC(CCCC(O)(C)C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C20H38N4O2/c1-16(6-5-10-20(2,3)26)7-11-24-12-8-17(9-13-24)14-18-21-22-19(15-25)23(18)4/h16-17,25-26H,5-15H2,1-4H3
• InChIKey: WSIVHUXDUOGBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2,6-dimethyloctan-2-ol
• 别名: 8-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2,6-dimethyloctan-2-ol

理论计算性质

JChem

• Acid pKa: 13.839829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0152307
• LogD (pH = 7.4): -0.9755881
• Log P: 1.4272062
• 摩尔折射率: 108.2216 cm^3
• 极化性: 41.286766 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 10